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Single crystals of a new quaternary oxide, barium hexa­deca­yttrium tetra­silicon tritriacontaoxide, BaY16Si4O33, were obtained from a melt-solidified sample prepared by heating a mixture of BaCO3, Y2O3, and SiO2 at 2073 K. The dielectric constant measured for polycrystalline ceramics of BaY16Si4O33 sintered at 1953 K was 13 (298 K, 1 MHz), and the thermal expansion coefficient was 8.70 × 10 −6 K−1 (298–873 K), which are close to the values previously reported for Y2O3.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989022011057/pk2673sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989022011057/pk2673Isup2.hkl
Contains datablock I

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2056989022011057/pk2673sup3.pdf
Supplementary_data

txt

Text file https://doi.org/10.1107/S2056989022011057/pk2673sup4.txt
Rietveld Results

CCDC reference: 2220459

Computing details top

Data collection: BIS (Bruker, 2018); cell refinement: APEX3 (Bruker, 2018); data reduction: SAINT (Bruker, 2018); program(s) used to solve structure: SHELXT2015 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2015 (Sheldrick, 2015b); molecular graphics: VESTA (Momma & Izumi, 2011).

Barium hexadecayttrium tetrasilicon tritriacontaoxide top
Crystal data top
BaY16Si4O33F(000) = 4000
Mr = 2200.26Dx = 4.948 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 9.1095 (2) ÅCell parameters from 120 reflections
b = 18.7306 (4) Åθ = 6.9–30.7°
c = 18.3105 (4) ŵ = 32.60 mm1
β = 109.008 (1)°T = 300 K
V = 2953.90 (11) Å3Prismatic, translucent colourless
Z = 40.09 × 0.08 × 0.04 mm
Data collection top
Bruker APEXII CCD
diffractometer
8279 independent reflections
Radiation source: micro focus sealed tube7469 reflections with I > 2σ(I)
Detector resolution: 7.3910 pixels mm-1Rint = 0.054
φ and ω scansθmax = 29.6°, θmin = 2.2°
Absorption correction: multi-scan
(SADABS; Krause et al., 2015)
h = 1212
Tmin = 0.037, Tmax = 0.094k = 2626
128151 measured reflectionsl = 2525
Refinement top
Refinement on F20 restraints
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0053P)2 + 3.9938P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.016(Δ/σ)max = 0.002
wR(F2) = 0.034Δρmax = 0.76 e Å3
S = 1.07Δρmin = 0.90 e Å3
8279 reflectionsExtinction correction: SHELXL-2017/1 (Sheldrick 2015b)
488 parametersExtinction coefficient: 0.000458 (14)
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ba10.05096 (2)0.34871 (2)0.21348 (2)0.01140 (3)
Y10.02577 (3)0.14161 (2)0.08564 (2)0.00889 (4)
Y20.04208 (3)0.55228 (2)0.10929 (2)0.00978 (4)
Y30.06456 (3)0.54810 (2)0.58895 (2)0.00912 (4)
Y40.07501 (3)0.75067 (2)0.11164 (2)0.00919 (4)
Y50.21458 (3)0.03182 (2)0.28469 (2)0.00892 (4)
Y60.21892 (3)0.65949 (2)0.30143 (2)0.00932 (4)
Y70.28387 (3)0.34616 (2)0.47068 (2)0.00820 (4)
Y80.33165 (3)0.14258 (2)0.46043 (2)0.00887 (4)
Y90.39522 (3)0.44733 (2)0.15331 (2)0.00900 (4)
Y100.40049 (3)0.24990 (2)0.14656 (2)0.00889 (4)
Y110.40726 (3)0.05855 (2)0.14981 (2)0.00802 (4)
Y120.52776 (3)0.34670 (2)0.33477 (2)0.00940 (4)
Y130.59233 (3)0.13725 (2)0.33939 (2)0.00793 (4)
Y140.65146 (2)0.06006 (2)0.01018 (2)0.00798 (4)
Y150.65622 (3)0.24911 (2)0.01128 (2)0.00842 (4)
Y160.68494 (2)0.45394 (2)0.02227 (2)0.00852 (4)
Si10.04708 (7)0.35119 (3)0.04451 (4)0.00844 (11)
Si20.21185 (7)0.21283 (3)0.29091 (4)0.00787 (11)
Si30.21308 (7)0.47988 (3)0.30422 (4)0.00811 (11)
Si40.71110 (7)0.34341 (3)0.20491 (4)0.00886 (11)
O10.02416 (19)0.34345 (8)0.46027 (9)0.0087 (3)
O20.0293 (2)0.92849 (10)0.44535 (11)0.0184 (4)
O30.0538 (2)0.19082 (9)0.22050 (10)0.0140 (3)
O40.0610 (2)0.78439 (10)0.44866 (11)0.0197 (4)
O50.0615 (2)0.50967 (10)0.23272 (10)0.0155 (3)
O60.0702 (2)0.15333 (9)0.46016 (9)0.0121 (3)
O70.09118 (19)0.54121 (9)0.47234 (9)0.0106 (3)
O80.1498 (2)0.42907 (9)0.35965 (10)0.0123 (3)
O90.15764 (19)0.04903 (8)0.16211 (9)0.0096 (3)
O100.16254 (19)0.64694 (8)0.17595 (9)0.0097 (3)
O110.1635 (2)0.83162 (11)0.20990 (11)0.0241 (4)
O120.1654 (2)0.25295 (9)0.36021 (10)0.0142 (3)
O130.20274 (18)0.04431 (8)0.40274 (9)0.0082 (3)
O140.22185 (19)0.34823 (9)0.10856 (10)0.0122 (3)
O150.26570 (18)0.53999 (9)0.09494 (9)0.0096 (3)
O160.26979 (19)0.15764 (8)0.09357 (9)0.0092 (3)
O170.3161 (2)0.42989 (9)0.26470 (10)0.0120 (3)
O180.31663 (19)0.14382 (8)0.32837 (9)0.0105 (3)
O190.31924 (19)0.26628 (9)0.25893 (9)0.0111 (3)
O200.40515 (19)0.05377 (8)0.02510 (9)0.0091 (3)
O210.41112 (19)0.25876 (8)0.02745 (9)0.0102 (3)
O220.44583 (19)0.44667 (8)0.04263 (9)0.0099 (3)
O230.45573 (18)0.03137 (8)0.28014 (9)0.0098 (3)
O240.50650 (19)0.34326 (8)0.44659 (9)0.0097 (3)
O250.53739 (18)0.35011 (8)0.21108 (9)0.0096 (3)
O260.54671 (19)0.16143 (8)0.21134 (9)0.0096 (3)
O270.57760 (19)0.14377 (8)0.46158 (9)0.0092 (3)
O280.66921 (19)0.44072 (8)0.38329 (9)0.0103 (3)
O290.67975 (19)0.25219 (8)0.38636 (9)0.0100 (3)
O300.68286 (19)0.04695 (9)0.15203 (9)0.0110 (3)
O310.7075 (2)0.27406 (9)0.15147 (11)0.0190 (4)
O320.7519 (2)0.41584 (9)0.16672 (10)0.0134 (3)
O330.77970 (19)0.15657 (8)0.07783 (9)0.0085 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ba10.01007 (6)0.01158 (6)0.01264 (7)0.00016 (5)0.00381 (5)0.00013 (5)
Y10.00706 (10)0.01126 (10)0.00829 (10)0.00009 (8)0.00242 (8)0.00038 (7)
Y20.00673 (10)0.00988 (10)0.01212 (10)0.00019 (8)0.00223 (8)0.00088 (8)
Y30.00828 (10)0.00970 (9)0.00923 (10)0.00122 (8)0.00264 (8)0.00187 (8)
Y40.00750 (10)0.00867 (9)0.01056 (10)0.00052 (8)0.00178 (8)0.00148 (8)
Y50.00866 (10)0.01055 (10)0.00723 (9)0.00086 (8)0.00217 (8)0.00042 (7)
Y60.00816 (10)0.01254 (10)0.00706 (9)0.00077 (8)0.00223 (8)0.00055 (7)
Y70.00724 (10)0.00913 (9)0.00804 (9)0.00020 (8)0.00224 (7)0.00029 (7)
Y80.00789 (10)0.00854 (9)0.01006 (10)0.00088 (8)0.00273 (8)0.00153 (7)
Y90.01067 (10)0.00790 (9)0.00788 (9)0.00026 (8)0.00226 (8)0.00023 (7)
Y100.01035 (10)0.00768 (9)0.00781 (10)0.00013 (7)0.00182 (8)0.00046 (7)
Y110.00807 (10)0.00840 (9)0.00715 (9)0.00019 (7)0.00186 (7)0.00013 (7)
Y120.01153 (10)0.00896 (9)0.00710 (9)0.00063 (8)0.00222 (8)0.00024 (7)
Y130.00789 (10)0.00852 (9)0.00716 (9)0.00028 (7)0.00215 (7)0.00015 (7)
Y140.00767 (10)0.00776 (9)0.00807 (9)0.00032 (7)0.00196 (7)0.00037 (7)
Y150.00900 (10)0.00763 (9)0.00850 (9)0.00073 (7)0.00266 (8)0.00070 (7)
Y160.00846 (10)0.00831 (9)0.00839 (9)0.00055 (8)0.00221 (8)0.00087 (7)
Si10.0082 (3)0.0095 (3)0.0074 (3)0.0004 (2)0.0021 (2)0.0001 (2)
Si20.0074 (3)0.0080 (3)0.0078 (3)0.0001 (2)0.0020 (2)0.0005 (2)
Si30.0081 (3)0.0082 (3)0.0078 (3)0.0006 (2)0.0024 (2)0.0003 (2)
Si40.0077 (3)0.0089 (3)0.0098 (3)0.0004 (2)0.0026 (2)0.0016 (2)
O10.0095 (8)0.0092 (7)0.0075 (7)0.0002 (6)0.0027 (6)0.0005 (6)
O20.0129 (9)0.0146 (8)0.0244 (10)0.0032 (7)0.0017 (7)0.0048 (7)
O30.0102 (8)0.0183 (9)0.0112 (8)0.0022 (7)0.0006 (6)0.0022 (7)
O40.0168 (9)0.0195 (9)0.0230 (10)0.0051 (7)0.0069 (8)0.0031 (8)
O50.0118 (8)0.0212 (9)0.0121 (8)0.0018 (7)0.0020 (7)0.0048 (7)
O60.0113 (8)0.0156 (8)0.0087 (8)0.0005 (6)0.0022 (6)0.0004 (6)
O70.0086 (8)0.0130 (8)0.0094 (8)0.0008 (6)0.0017 (6)0.0004 (6)
O80.0127 (8)0.0119 (8)0.0135 (8)0.0001 (6)0.0058 (6)0.0020 (6)
O90.0092 (8)0.0104 (7)0.0085 (7)0.0016 (6)0.0017 (6)0.0010 (6)
O100.0099 (8)0.0099 (7)0.0083 (7)0.0003 (6)0.0018 (6)0.0008 (6)
O110.0132 (9)0.0377 (12)0.0181 (9)0.0014 (8)0.0005 (7)0.0145 (8)
O120.0133 (9)0.0170 (8)0.0147 (8)0.0021 (7)0.0077 (7)0.0038 (7)
O130.0084 (7)0.0085 (7)0.0073 (7)0.0001 (6)0.0020 (6)0.0002 (6)
O140.0092 (8)0.0126 (8)0.0113 (8)0.0008 (6)0.0016 (6)0.0013 (6)
O150.0085 (8)0.0108 (7)0.0097 (7)0.0008 (6)0.0031 (6)0.0004 (6)
O160.0081 (8)0.0099 (7)0.0093 (7)0.0003 (6)0.0026 (6)0.0001 (6)
O170.0125 (8)0.0121 (8)0.0125 (8)0.0015 (6)0.0054 (6)0.0004 (6)
O180.0102 (8)0.0092 (7)0.0111 (8)0.0002 (6)0.0021 (6)0.0011 (6)
O190.0128 (8)0.0109 (7)0.0107 (8)0.0021 (6)0.0053 (6)0.0001 (6)
O200.0105 (8)0.0077 (7)0.0089 (7)0.0011 (6)0.0028 (6)0.0006 (6)
O210.0115 (8)0.0091 (7)0.0110 (8)0.0004 (6)0.0049 (6)0.0013 (6)
O220.0092 (8)0.0114 (8)0.0097 (7)0.0003 (6)0.0038 (6)0.0004 (6)
O230.0081 (8)0.0121 (8)0.0086 (7)0.0005 (6)0.0021 (6)0.0011 (6)
O240.0081 (8)0.0112 (7)0.0099 (7)0.0003 (6)0.0030 (6)0.0005 (6)
O250.0081 (8)0.0108 (7)0.0094 (7)0.0004 (6)0.0019 (6)0.0004 (6)
O260.0084 (8)0.0108 (7)0.0088 (7)0.0003 (6)0.0020 (6)0.0003 (6)
O270.0099 (8)0.0091 (7)0.0086 (7)0.0002 (6)0.0032 (6)0.0009 (6)
O280.0104 (8)0.0104 (7)0.0091 (7)0.0017 (6)0.0020 (6)0.0001 (6)
O290.0093 (8)0.0099 (7)0.0107 (8)0.0003 (6)0.0031 (6)0.0005 (6)
O300.0103 (8)0.0109 (7)0.0111 (8)0.0023 (6)0.0024 (6)0.0025 (6)
O310.0301 (11)0.0097 (8)0.0221 (10)0.0016 (7)0.0153 (8)0.0009 (7)
O320.0161 (9)0.0114 (8)0.0130 (8)0.0029 (7)0.0052 (7)0.0014 (6)
O330.0082 (7)0.0086 (7)0.0082 (7)0.0002 (6)0.0019 (6)0.0003 (6)
Geometric parameters (Å, º) top
Ba1—O172.7478 (17)Y8—O122.8503 (18)
Ba1—O11i2.7696 (19)Y9—O152.1739 (16)
Ba1—O192.7793 (17)Y9—O23viii2.1745 (16)
Ba1—O142.8395 (17)Y9—O222.2201 (16)
Ba1—O32ii2.8661 (18)Y9—O252.2847 (16)
Ba1—O82.9444 (17)Y9—O172.3963 (17)
Ba1—O32.9600 (17)Y9—O142.4017 (17)
Ba1—O53.0333 (18)Y10—O162.1430 (16)
Ba1—Si23.0467 (6)Y10—O262.2131 (16)
Ba1—Si4ii3.0500 (7)Y10—O212.2207 (16)
Ba1—O4i3.0551 (19)Y10—O252.3482 (16)
Ba1—Si33.0626 (6)Y10—O142.4055 (16)
Ba1—Si13.0831 (6)Y10—O192.4223 (16)
Ba1—O123.1141 (18)Y10—O312.8058 (19)
Ba1—O2i3.1369 (19)Y11—O202.2790 (16)
Ba1—O31ii3.274 (2)Y11—O162.2876 (16)
Ba1—Y94.0878 (3)Y11—O28ix2.3342 (16)
Ba1—Y4i4.1637 (3)Y11—O232.3374 (16)
Ba1—Y124.1851 (3)Y11—O92.3637 (16)
Ba1—Y104.1960 (3)Y11—O262.3799 (16)
Y1—O162.2005 (16)Y11—O302.5071 (16)
Y1—O33ii2.2170 (16)Y12—O242.1194 (16)
Y1—O7i2.2498 (16)Y12—O282.1921 (16)
Y1—O92.3055 (16)Y12—O292.2564 (16)
Y1—O1iii2.3079 (16)Y12—O252.2959 (16)
Y1—O32.5694 (17)Y12—O192.4673 (17)
Y1—O4i2.8014 (19)Y12—O172.4859 (17)
Y1—Y14ii3.5777 (3)Y13—O272.2879 (16)
Y1—Y113.6356 (3)Y13—O262.2892 (16)
Y2—O152.1496 (16)Y13—O15ix2.3290 (16)
Y2—O13iv2.1736 (16)Y13—O10ix2.3466 (16)
Y2—O102.2282 (16)Y13—O292.3585 (16)
Y2—O6iv2.3233 (17)Y13—O232.4039 (16)
Y2—O52.3485 (17)Y13—O182.4563 (17)
Y2—O2i2.5253 (18)Y14—O20x2.2389 (15)
Y3—O72.2297 (16)Y14—O332.2856 (16)
Y3—O7v2.2436 (17)Y14—O7ix2.2879 (16)
Y3—O9vi2.2546 (16)Y14—O24iii2.3189 (16)
Y3—O1v2.2620 (16)Y14—O202.3499 (16)
Y3—O28vii2.3197 (17)Y14—O28iii2.3810 (16)
Y3—O8v2.4654 (17)Y14—O302.5306 (16)
Y4—O1iv2.1898 (16)Y15—O332.2050 (16)
Y4—O29viii2.2225 (16)Y15—O27iii2.2231 (16)
Y4—O102.2772 (16)Y15—O24iii2.2812 (16)
Y4—O112.2894 (19)Y15—O212.3529 (16)
Y4—O6iv2.3810 (17)Y15—O29iii2.3660 (16)
Y4—O12iv2.4084 (17)Y15—O312.4990 (19)
Y5—O92.1569 (16)Y15—O4ix2.5259 (19)
Y5—O132.2115 (15)Y16—O27iii2.1983 (16)
Y5—O232.2252 (16)Y16—O13viii2.2097 (16)
Y5—O182.3281 (16)Y16—O22xi2.3185 (16)
Y5—O32ix2.3295 (17)Y16—O222.3304 (16)
Y5—O5i2.4652 (18)Y16—O15xi2.3343 (16)
Y6—O102.1976 (16)Y16—O2ix2.5198 (18)
Y6—O33viii2.2074 (16)Y16—O322.6127 (17)
Y6—O26viii2.2225 (16)Si1—O4i1.6218 (19)
Y6—O31viii2.3284 (18)Si1—O6iii1.6274 (17)
Y6—O30viii2.3395 (17)Si1—O141.6423 (18)
Y6—O3iv2.4547 (17)Si1—O2i1.6428 (18)
Y7—O242.2120 (16)Si2—O181.6205 (17)
Y7—O20vi2.2383 (16)Si2—O191.6356 (17)
Y7—O16vi2.2964 (16)Si2—O31.6422 (18)
Y7—O12.3113 (16)Si2—O121.6441 (18)
Y7—O21vi2.3455 (16)Si3—O30viii1.6198 (17)
Y7—O82.5336 (17)Si3—O81.6277 (17)
Y7—O122.6233 (17)Si3—O171.6505 (17)
Y8—O21vi2.2060 (16)Si3—O51.6596 (18)
Y8—O272.2339 (16)Si4—O311.6201 (18)
Y8—O132.2527 (16)Si4—O11ix1.621 (2)
Y8—O22vi2.2630 (16)Si4—O321.6240 (17)
Y8—O182.3772 (16)Si4—O251.6276 (17)
Y8—O62.3887 (17)
O17—Ba1—O11i125.29 (6)O15ix—Y13—O18117.55 (5)
O17—Ba1—O1967.40 (5)O10ix—Y13—O18166.82 (5)
O11i—Ba1—O19118.72 (5)O29—Y13—O18101.48 (5)
O17—Ba1—O1467.54 (5)O23—Y13—O1868.84 (5)
O11i—Ba1—O14167.12 (5)O20x—Y14—O33159.82 (6)
O19—Ba1—O1465.07 (5)O20x—Y14—O7ix91.30 (6)
O17—Ba1—O32ii120.23 (5)O33—Y14—O7ix74.14 (6)
O11i—Ba1—O32ii56.19 (5)O20x—Y14—O24iii123.98 (6)
O19—Ba1—O32ii172.15 (5)O33—Y14—O24iii76.20 (6)
O14—Ba1—O32ii118.45 (5)O7ix—Y14—O24iii125.50 (6)
O17—Ba1—O855.42 (5)O20x—Y14—O2081.19 (6)
O11i—Ba1—O869.87 (5)O33—Y14—O20108.39 (6)
O19—Ba1—O891.90 (5)O7ix—Y14—O20161.75 (6)
O14—Ba1—O8122.96 (5)O24iii—Y14—O2071.84 (5)
O32ii—Ba1—O891.53 (5)O20x—Y14—O28iii78.17 (6)
O17—Ba1—O3122.95 (5)O33—Y14—O28iii110.40 (6)
O11i—Ba1—O381.95 (6)O7ix—Y14—O28iii75.13 (6)
O19—Ba1—O355.78 (5)O24iii—Y14—O28iii73.94 (5)
O14—Ba1—O391.56 (5)O20—Y14—O28iii118.95 (6)
O32ii—Ba1—O3116.44 (5)O20x—Y14—O3098.17 (5)
O8—Ba1—O3118.40 (5)O33—Y14—O3069.73 (5)
O17—Ba1—O554.50 (5)O7ix—Y14—O3094.20 (5)
O11i—Ba1—O593.27 (6)O24iii—Y14—O30116.53 (5)
O19—Ba1—O5121.73 (5)O20—Y14—O3070.66 (5)
O14—Ba1—O594.48 (5)O28iii—Y14—O30168.52 (5)
O32ii—Ba1—O565.78 (5)O33—Y15—O27iii166.92 (6)
O8—Ba1—O552.96 (5)O33—Y15—O24iii78.57 (6)
O3—Ba1—O5171.32 (5)O27iii—Y15—O24iii114.43 (6)
O17—Ba1—O4i121.87 (5)O33—Y15—O21108.96 (6)
O11i—Ba1—O4i112.30 (5)O27iii—Y15—O2177.87 (6)
O19—Ba1—O4i93.13 (5)O24iii—Y15—O2172.07 (6)
O14—Ba1—O4i54.85 (5)O33—Y15—O29iii109.61 (6)
O32ii—Ba1—O4i84.19 (5)O27iii—Y15—O29iii74.46 (6)
O8—Ba1—O4i172.47 (5)O24iii—Y15—O29iii73.58 (6)
O3—Ba1—O4i69.12 (5)O21—Y15—O29iii120.73 (6)
O5—Ba1—O4i119.52 (5)O33—Y15—O3171.83 (6)
O17—Ba1—O1290.81 (5)O27iii—Y15—O31100.32 (6)
O11i—Ba1—O1265.77 (5)O24iii—Y15—O31123.73 (6)
O19—Ba1—O1253.63 (4)O21—Y15—O3173.98 (6)
O14—Ba1—O12118.59 (5)O29iii—Y15—O31161.71 (6)
O32ii—Ba1—O12121.94 (5)O33—Y15—O4ix75.92 (6)
O8—Ba1—O1265.98 (5)O27iii—Y15—O4ix92.57 (6)
O3—Ba1—O1252.51 (4)O24iii—Y15—O4ix136.88 (6)
O5—Ba1—O12118.90 (5)O21—Y15—O4ix149.68 (6)
O4i—Ba1—O12121.55 (5)O29iii—Y15—O4ix83.02 (6)
O17—Ba1—O2i88.07 (5)O31—Y15—O4ix79.68 (6)
O11i—Ba1—O2i122.33 (5)O27iii—Y16—O13viii172.57 (6)
O19—Ba1—O2i117.32 (5)O27iii—Y16—O22xi109.86 (6)
O14—Ba1—O2i52.26 (5)O13viii—Y16—O22xi76.11 (6)
O32ii—Ba1—O2i66.56 (5)O27iii—Y16—O2275.36 (6)
O8—Ba1—O2i120.61 (5)O13viii—Y16—O22102.30 (6)
O3—Ba1—O2i120.81 (5)O22xi—Y16—O2277.17 (6)
O5—Ba1—O2i67.87 (5)O27iii—Y16—O15xi76.29 (6)
O4i—Ba1—O2i51.95 (5)O13viii—Y16—O15xi110.19 (6)
O12—Ba1—O2i170.28 (4)O22xi—Y16—O15xi73.17 (6)
O17—Ba1—O31ii171.58 (5)O22—Y16—O15xi128.31 (6)
O11i—Ba1—O31ii51.27 (5)O27iii—Y16—O2ix102.52 (6)
O19—Ba1—O31ii120.95 (5)O13viii—Y16—O2ix76.41 (6)
O14—Ba1—O31ii115.88 (5)O22xi—Y16—O2ix126.26 (6)
O32ii—Ba1—O31ii51.38 (5)O22—Y16—O2ix154.03 (6)
O8—Ba1—O31ii120.55 (4)O15xi—Y16—O2ix74.45 (6)
O3—Ba1—O31ii65.30 (5)O27iii—Y16—O32101.72 (6)
O5—Ba1—O31ii117.09 (5)O13viii—Y16—O3270.85 (5)
O4i—Ba1—O31ii61.03 (5)O22xi—Y16—O32130.53 (5)
O12—Ba1—O31ii93.83 (5)O22—Y16—O3275.19 (5)
O2i—Ba1—O31ii88.51 (5)O15xi—Y16—O32153.20 (6)
O16—Y1—O33ii164.90 (6)O2ix—Y16—O3280.06 (6)
O16—Y1—O7i117.27 (6)O4i—Si1—O6iii107.60 (10)
O33ii—Y1—O7i76.22 (6)O4i—Si1—O14112.98 (10)
O16—Y1—O975.36 (6)O6iii—Si1—O14106.32 (9)
O33ii—Y1—O9116.75 (6)O4i—Si1—O2i112.40 (10)
O7i—Y1—O974.38 (6)O6iii—Si1—O2i110.10 (10)
O16—Y1—O1iii74.23 (6)O14—Si1—O2i107.27 (9)
O33ii—Y1—O1iii103.99 (6)O18—Si2—O19107.53 (9)
O7i—Y1—O1iii77.49 (6)O18—Si2—O3112.15 (9)
O9—Y1—O1iii121.91 (6)O19—Si2—O3110.27 (9)
O16—Y1—O396.07 (6)O18—Si2—O12107.58 (9)
O33ii—Y1—O378.37 (6)O19—Si2—O12109.31 (9)
O7i—Y1—O3129.56 (6)O3—Si2—O12109.91 (9)
O9—Y1—O379.47 (6)O30viii—Si3—O8114.47 (9)
O1iii—Y1—O3151.51 (6)O30viii—Si3—O17109.39 (9)
O16—Y1—O4i95.15 (6)O8—Si3—O17108.02 (9)
O33ii—Y1—O4i70.09 (5)O30viii—Si3—O5109.38 (9)
O7i—Y1—O4i129.53 (6)O8—Si3—O5108.41 (9)
O9—Y1—O4i155.15 (6)O17—Si3—O5106.90 (9)
O1iii—Y1—O4i75.60 (5)O31—Si4—O11ix109.95 (11)
O3—Y1—O4i78.78 (6)O31—Si4—O32111.84 (10)
O15—Y2—O13iv164.19 (6)O11ix—Si4—O32109.85 (10)
O15—Y2—O1080.50 (6)O31—Si4—O25105.96 (10)
O13iv—Y2—O10114.60 (6)O11ix—Si4—O25109.90 (10)
O15—Y2—O6iv106.62 (6)O32—Si4—O25109.25 (9)
O13iv—Y2—O6iv75.30 (6)Y3v—O1—Y1vi99.97 (6)
O10—Y2—O6iv72.67 (6)Y4i—O1—Y7106.13 (6)
O15—Y2—O5107.69 (6)Y3v—O1—Y7103.68 (6)
O13iv—Y2—O580.07 (6)Y1vi—O1—Y7103.92 (6)
O10—Y2—O582.76 (6)Si1iv—O2—Y16viii125.68 (10)
O6iv—Y2—O5133.27 (6)Si1iv—O2—Y2iv142.19 (10)
O15—Y2—O2i89.15 (6)Y16viii—O2—Y2iv91.86 (6)
O13iv—Y2—O2i76.91 (6)Si1iv—O2—Ba1iv72.88 (7)
O10—Y2—O2i164.80 (6)Y16viii—O2—Ba1iv102.67 (6)
O6iv—Y2—O2i121.37 (6)Y2iv—O2—Ba1iv96.77 (6)
O5—Y2—O2i89.90 (6)Si2—O3—Y6i140.38 (10)
O7—Y3—O7v74.11 (7)Si2—O3—Y1129.18 (9)
O7—Y3—O9vi112.65 (6)Y6i—O3—Y188.78 (5)
O7v—Y3—O9vi75.50 (6)Si2—O3—Ba177.07 (7)
O7—Y3—O1v78.85 (6)Y6i—O3—Ba1103.76 (6)
O7v—Y3—O1v112.62 (6)Y1—O3—Ba1108.66 (6)
O9vi—Y3—O1v167.88 (6)Si1iv—O4—Y15viii140.05 (11)
O7—Y3—O28vii77.47 (6)Si1iv—O4—Y1iv128.30 (10)
O7v—Y3—O28vii128.51 (6)Y15viii—O4—Y1iv90.11 (6)
O9vi—Y3—O28vii77.21 (6)Si1iv—O4—Ba1iv75.63 (7)
O1v—Y3—O28vii102.63 (6)Y15viii—O4—Ba1iv111.80 (6)
O7—Y3—O8v136.24 (6)Y1iv—O4—Ba1iv100.26 (6)
O7v—Y3—O8v82.52 (6)Si3—O5—Y2131.00 (10)
O9vi—Y3—O8v95.99 (6)Si3—O5—Y5iv135.25 (9)
O1v—Y3—O8v76.80 (6)Y2—O5—Y5iv93.69 (6)
O28vii—Y3—O8v143.34 (6)Si3—O5—Ba175.18 (7)
O1iv—Y4—O29viii102.44 (6)Y2—O5—Ba1103.67 (6)
O1iv—Y4—O10173.96 (6)Y5iv—O5—Ba199.19 (6)
O29viii—Y4—O1079.72 (6)Si1vi—O6—Y2i107.89 (8)
O1iv—Y4—O1185.27 (7)Si1vi—O6—Y4i110.09 (9)
O29viii—Y4—O1183.33 (6)Y2i—O6—Y4i104.79 (7)
O10—Y4—O11100.62 (7)Si1vi—O6—Y8115.51 (9)
O1iv—Y4—O6iv103.27 (6)Y2i—O6—Y8101.15 (6)
O29viii—Y4—O6iv113.18 (6)Y4i—O6—Y8116.09 (7)
O10—Y4—O6iv70.74 (6)Y3—O7—Y3v105.89 (7)
O11—Y4—O6iv158.61 (7)Y3—O7—Y1iv102.77 (7)
O1iv—Y4—O12iv83.61 (6)Y3v—O7—Y1iv105.20 (7)
O29viii—Y4—O12iv167.30 (6)Y3—O7—Y14viii106.45 (7)
O10—Y4—O12iv95.40 (6)Y3v—O7—Y14viii129.59 (8)
O11—Y4—O12iv86.09 (7)Y1iv—O7—Y14viii104.07 (6)
O6iv—Y4—O12iv75.61 (6)Si3—O8—Y3v128.47 (9)
O9—Y5—O13158.36 (6)Si3—O8—Y7133.04 (9)
O9—Y5—O2382.38 (6)Y3v—O8—Y791.99 (5)
O13—Y5—O23113.58 (6)Si3—O8—Ba178.32 (7)
O9—Y5—O1899.01 (6)Y3v—O8—Ba1112.96 (6)
O13—Y5—O1873.14 (6)Y7—O8—Ba1109.92 (6)
O23—Y5—O1874.20 (6)Y5—O9—Y3iii114.47 (7)
O9—Y5—O32ix119.60 (6)Y5—O9—Y1130.21 (7)
O13—Y5—O32ix76.55 (6)Y3iii—O9—Y1103.02 (6)
O23—Y5—O32ix90.16 (6)Y5—O9—Y11101.40 (6)
O18—Y5—O32ix136.15 (6)Y3iii—O9—Y11101.04 (6)
O9—Y5—O5i90.07 (6)Y1—O9—Y11102.27 (6)
O13—Y5—O5i76.80 (6)Y6—O10—Y2124.30 (7)
O23—Y5—O5i166.55 (6)Y6—O10—Y4111.88 (7)
O18—Y5—O5i118.19 (6)Y2—O10—Y4111.63 (7)
O32ix—Y5—O5i83.90 (6)Y6—O10—Y13viii103.06 (6)
O10—Y6—O33viii165.38 (6)Y2—O10—Y13viii101.01 (6)
O10—Y6—O26viii78.30 (6)Y4—O10—Y13viii100.99 (6)
O33viii—Y6—O26viii114.42 (6)Si4viii—O11—Y4143.51 (12)
O10—Y6—O31viii115.27 (6)Si4viii—O11—Ba1iv83.64 (8)
O33viii—Y6—O31viii75.21 (6)Y4—O11—Ba1iv110.42 (7)
O26viii—Y6—O31viii81.58 (6)Si2—O12—Y4i129.61 (10)
O10—Y6—O30viii102.46 (6)Si2—O12—Y7139.00 (9)
O33viii—Y6—O30viii74.70 (6)Y4i—O12—Y791.21 (5)
O26viii—Y6—O30viii77.67 (6)Si2—O12—Y887.08 (7)
O31viii—Y6—O30viii131.74 (7)Y4i—O12—Y8100.30 (6)
O10—Y6—O3iv88.57 (6)Y7—O12—Y889.28 (5)
O33viii—Y6—O3iv81.09 (6)Si2—O12—Ba172.27 (6)
O26viii—Y6—O3iv159.14 (6)Y4i—O12—Ba197.04 (6)
O31viii—Y6—O3iv89.66 (6)Y7—O12—Ba1102.71 (5)
O30viii—Y6—O3iv121.43 (6)Y8—O12—Ba1158.69 (6)
O24—Y7—O20vi75.98 (6)Y2i—O13—Y16ix111.58 (7)
O24—Y7—O16vi122.82 (6)Y2i—O13—Y5106.46 (7)
O20vi—Y7—O16vi76.51 (6)Y16ix—O13—Y5111.48 (7)
O24—Y7—O1164.43 (6)Y2i—O13—Y8110.63 (7)
O20vi—Y7—O1113.49 (6)Y16ix—O13—Y8105.63 (6)
O16vi—Y7—O172.41 (6)Y5—O13—Y8111.16 (7)
O24—Y7—O21vi73.43 (6)Si1—O14—Y9126.47 (9)
O20vi—Y7—O21vi113.78 (6)Si1—O14—Y10129.76 (9)
O16vi—Y7—O21vi73.56 (6)Y9—O14—Y10100.68 (6)
O1—Y7—O21vi111.28 (6)Si1—O14—Ba182.27 (7)
O24—Y7—O895.10 (6)Y9—O14—Ba1102.19 (6)
O20vi—Y7—O883.28 (6)Y10—O14—Ba1105.96 (6)
O16vi—Y7—O8129.72 (6)Y2—O15—Y9114.18 (7)
O1—Y7—O874.59 (5)Y2—O15—Y13viii104.01 (6)
O21vi—Y7—O8155.33 (6)Y9—O15—Y13viii104.44 (7)
O24—Y7—O1290.20 (6)Y2—O15—Y16xi125.53 (7)
O20vi—Y7—O12156.93 (6)Y9—O15—Y16xi104.76 (6)
O16vi—Y7—O12126.50 (6)Y13viii—O15—Y16xi101.29 (6)
O1—Y7—O1276.64 (5)Y10—O16—Y1122.70 (7)
O21vi—Y7—O1278.69 (6)Y10—O16—Y11107.97 (7)
O8—Y7—O1279.60 (6)Y1—O16—Y11108.19 (7)
O21vi—Y8—O2780.79 (6)Y10—O16—Y7iii105.58 (7)
O21vi—Y8—O13166.37 (6)Y1—O16—Y7iii107.98 (7)
O27—Y8—O13112.37 (6)Y11—O16—Y7iii102.64 (6)
O21vi—Y8—O22vi104.62 (6)Si3—O17—Y9131.87 (9)
O27—Y8—O22vi76.04 (6)Si3—O17—Y12125.83 (9)
O13—Y8—O22vi76.40 (6)Y9—O17—Y1297.30 (6)
O21vi—Y8—O18117.22 (6)Si3—O17—Ba184.34 (7)
O27—Y8—O1874.62 (6)Y9—O17—Ba1105.04 (6)
O13—Y8—O1871.48 (6)Y12—O17—Ba1106.08 (6)
O22vi—Y8—O18123.05 (6)Si2—O18—Y5117.33 (9)
O21vi—Y8—O694.41 (6)Si2—O18—Y8105.61 (8)
O27—Y8—O6174.58 (6)Y5—O18—Y8103.00 (6)
O13—Y8—O672.59 (6)Si2—O18—Y13121.35 (9)
O22vi—Y8—O6107.80 (6)Y5—O18—Y13105.44 (6)
O18—Y8—O6105.67 (6)Y8—O18—Y13101.38 (6)
O21vi—Y8—O1276.10 (6)Si2—O19—Y10127.62 (9)
O27—Y8—O12108.64 (5)Si2—O19—Y12127.79 (9)
O13—Y8—O12101.78 (5)Y10—O19—Y1299.39 (6)
O22vi—Y8—O12175.29 (5)Si2—O19—Ba182.94 (7)
O18—Y8—O1259.70 (5)Y10—O19—Ba1107.35 (6)
O6—Y8—O1267.50 (5)Y12—O19—Ba1105.67 (6)
O15—Y9—O23viii80.64 (6)Y7iii—O20—Y14x129.43 (7)
O15—Y9—O2278.25 (6)Y7iii—O20—Y11104.78 (6)
O23viii—Y9—O22103.77 (6)Y14x—O20—Y11104.63 (6)
O15—Y9—O25177.52 (6)Y7iii—O20—Y14104.94 (6)
O23viii—Y9—O2599.28 (6)Y14x—O20—Y1498.81 (6)
O22—Y9—O2599.39 (6)Y11—O20—Y14114.69 (7)
O15—Y9—O17105.18 (6)Y8iii—O21—Y10119.84 (7)
O23viii—Y9—O1785.86 (6)Y8iii—O21—Y7iii115.47 (7)
O22—Y9—O17170.26 (6)Y10—O21—Y7iii101.50 (6)
O25—Y9—O1777.27 (6)Y8iii—O21—Y1598.47 (6)
O15—Y9—O14104.95 (6)Y10—O21—Y15117.68 (7)
O23viii—Y9—O14166.38 (6)Y7iii—O21—Y15103.42 (6)
O22—Y9—O1489.61 (6)Y9—O22—Y8iii115.09 (7)
O25—Y9—O1475.67 (6)Y9—O22—Y16xi103.81 (6)
O17—Y9—O1480.71 (6)Y8iii—O22—Y16xi101.78 (6)
O16—Y10—O2677.73 (6)Y9—O22—Y16128.94 (7)
O16—Y10—O2179.11 (6)Y8iii—O22—Y16100.83 (6)
O26—Y10—O21111.79 (6)Y16xi—O22—Y16102.83 (6)
O16—Y10—O25176.38 (6)Y9ix—O23—Y5115.19 (7)
O26—Y10—O25101.57 (6)Y9ix—O23—Y11127.28 (7)
O21—Y10—O25104.39 (6)Y5—O23—Y11100.19 (6)
O16—Y10—O14105.23 (6)Y9ix—O23—Y13101.97 (6)
O26—Y10—O14163.87 (6)Y5—O23—Y13110.62 (7)
O21—Y10—O1484.29 (6)Y11—O23—Y13100.31 (6)
O25—Y10—O1474.45 (6)Y12—O24—Y7124.75 (8)
O16—Y10—O19102.02 (6)Y12—O24—Y15vi107.30 (7)
O26—Y10—O1986.37 (6)Y7—O24—Y15vi110.31 (7)
O21—Y10—O19161.43 (6)Y12—O24—Y14vi104.19 (6)
O25—Y10—O1974.37 (5)Y7—O24—Y14vi106.85 (6)
O14—Y10—O1977.51 (6)Y15vi—O24—Y14vi100.67 (6)
O16—Y10—O31123.07 (6)Si4—O25—Y9116.53 (8)
O26—Y10—O3171.57 (6)Si4—O25—Y12114.63 (8)
O21—Y10—O3169.97 (6)Y9—O25—Y12106.31 (6)
O25—Y10—O3159.63 (5)Si4—O25—Y10105.81 (8)
O14—Y10—O31117.33 (5)Y9—O25—Y10106.03 (6)
O19—Y10—O31121.98 (6)Y12—O25—Y10106.82 (6)
O20—Y11—O1675.89 (6)Y10—O26—Y6ix112.77 (7)
O20—Y11—O28ix78.36 (6)Y10—O26—Y13125.02 (7)
O16—Y11—O28ix125.24 (6)Y6ix—O26—Y13104.14 (7)
O20—Y11—O23162.10 (6)Y10—O26—Y11102.55 (6)
O16—Y11—O23122.00 (6)Y6ix—O26—Y11108.66 (6)
O28ix—Y11—O2390.02 (6)Y13—O26—Y11102.45 (6)
O20—Y11—O9113.46 (6)Y16vi—O27—Y15vi120.90 (7)
O16—Y11—O972.64 (6)Y16vi—O27—Y8106.02 (7)
O28ix—Y11—O974.83 (6)Y15vi—O27—Y8101.61 (6)
O23—Y11—O975.75 (5)Y16vi—O27—Y13106.97 (6)
O20—Y11—O26109.58 (5)Y15vi—O27—Y13109.56 (7)
O16—Y11—O2671.68 (6)Y8—O27—Y13111.61 (7)
O28ix—Y11—O26163.06 (6)Y12—O28—Y3vii126.58 (7)
O23—Y11—O2678.39 (6)Y12—O28—Y11viii124.62 (7)
O9—Y11—O26113.44 (5)Y3vii—O28—Y11viii100.01 (6)
O20—Y11—O3072.21 (6)Y12—O28—Y14vi99.94 (6)
O16—Y11—O30118.43 (6)Y3vii—O28—Y14vi100.67 (6)
O28ix—Y11—O3097.75 (6)Y11viii—O28—Y14vi98.62 (6)
O23—Y11—O3096.28 (5)Y4ix—O29—Y12119.57 (7)
O9—Y11—O30168.90 (5)Y4ix—O29—Y13102.27 (6)
O26—Y11—O3071.65 (5)Y12—O29—Y13118.37 (7)
O24—Y12—O2881.93 (6)Y4ix—O29—Y15vi113.01 (7)
O24—Y12—O2978.96 (6)Y12—O29—Y15vi100.15 (6)
O28—Y12—O29105.13 (6)Y13—O29—Y15vi102.53 (6)
O24—Y12—O25177.11 (6)Si3ix—O30—Y6ix115.21 (9)
O28—Y12—O2599.85 (6)Si3ix—O30—Y11119.79 (9)
O29—Y12—O25102.67 (6)Y6ix—O30—Y11100.95 (6)
O24—Y12—O19103.26 (6)Si3ix—O30—Y14115.80 (8)
O28—Y12—O19164.10 (6)Y6ix—O30—Y14100.86 (6)
O29—Y12—O1990.66 (6)Y11—O30—Y14101.37 (6)
O25—Y12—O1974.42 (5)Si4—O31—Y6ix124.64 (10)
O24—Y12—O17102.60 (6)Si4—O31—Y15136.94 (10)
O28—Y12—O1787.72 (6)Y6ix—O31—Y1598.23 (6)
O29—Y12—O17167.12 (6)Si4—O31—Y1088.42 (8)
O25—Y12—O1775.27 (5)Y6ix—O31—Y1091.53 (6)
O19—Y12—O1776.51 (6)Y15—O31—Y1094.93 (7)
O27—Y13—O26160.42 (6)Si4—O31—Ba1xii67.62 (7)
O27—Y13—O15ix74.71 (6)Y6ix—O31—Ba1xii97.93 (6)
O26—Y13—O15ix124.66 (6)Y15—O31—Ba1xii105.91 (6)
O27—Y13—O10ix118.30 (6)Y10—O31—Ba1xii155.51 (7)
O26—Y13—O10ix74.01 (6)Si4—O32—Y5viii129.38 (9)
O15ix—Y13—O10ix74.47 (5)Si4—O32—Y16130.79 (9)
O27—Y13—O2973.44 (6)Y5viii—O32—Y1695.18 (6)
O26—Y13—O2996.89 (6)Si4—O32—Ba1xii80.42 (7)
O15ix—Y13—O29117.45 (6)Y5viii—O32—Ba1xii107.55 (6)
O10ix—Y13—O2975.62 (6)Y16—O32—Ba1xii107.95 (6)
O27—Y13—O23107.38 (5)Y15—O33—Y6ix111.69 (7)
O26—Y13—O2378.84 (5)Y15—O33—Y1xii117.26 (7)
O15ix—Y13—O2372.93 (6)Y6ix—O33—Y1xii105.23 (7)
O10ix—Y13—O23112.50 (5)Y15—O33—Y14104.09 (6)
O29—Y13—O23168.89 (6)Y6ix—O33—Y14113.43 (7)
O27—Y13—O1872.16 (6)Y1xii—O33—Y14105.22 (6)
O26—Y13—O1893.80 (6)
Symmetry codes: (i) x, y1/2, z+1/2; (ii) x1, y, z; (iii) x, y+1/2, z1/2; (iv) x, y+1/2, z+1/2; (v) x, y+1, z+1; (vi) x, y+1/2, z+1/2; (vii) x+1, y+1, z+1; (viii) x+1, y+1/2, z+1/2; (ix) x+1, y1/2, z+1/2; (x) x+1, y, z; (xi) x+1, y+1, z; (xii) x+1, y, z.
 

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